hexazinone_CONF1_octanol

Title:	hexazinone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402792
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H20N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
hexazinone_CONF1_octanol
O	0.450189	-2.000657	0.127797
O	0.226405	2.517718	0.341780
N	0.415242	0.273286	0.013807
N	-1.554303	-0.973529	0.207649
N	-1.677024	1.353569	0.076331
N	-3.590552	0.130348	-0.112885
C	1.882050	0.381604	-0.095033
C	2.608922	-0.041846	1.179358
C	2.453345	-0.294286	-1.339587
C	4.100723	0.255841	1.050883
C	3.942929	0.024559	-1.450226
C	4.697179	-0.394111	-0.192761
C	-0.170276	-0.959215	0.103637
C	-0.335276	1.450201	0.176510
C	-2.259330	0.191528	0.045357
C	-2.143740	-2.214213	0.706034
C	-4.362694	1.350448	0.023732
C	-4.256908	-0.919352	-0.867318
H	2.056207	1.450019	-0.217419
H	2.466529	-1.107468	1.368280
H	2.192227	0.496818	2.034423
H	1.925121	0.063336	-2.227297
H	2.322935	-1.376053	-1.298109
H	4.621126	-0.088788	1.947520
H	4.253377	1.339551	1.002499
H	4.077883	1.099188	-1.614431
H	4.359019	-0.476562	-2.327283
H	5.754530	-0.132983	-0.282938
H	4.654283	-1.483939	-0.090153
H	-2.241718	-2.968120	-0.072203
H	-3.119580	-2.006568	1.131130
H	-1.519198	-2.613800	1.500798
H	-4.354713	1.948139	-0.890725
H	-3.986895	1.960087	0.840021
H	-5.392767	1.077359	0.248384
H	-4.964265	-1.475992	-0.252022
H	-3.552163	-1.614285	-1.313391
H	-4.809158	-0.462023	-1.689942

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C13	1.212502
O2	C14	1.217535
N3	C7	1.474824
N3	C14	1.405304
N3	C13	1.367465
N4	C13	1.388004
N4	C16	1.461205
N4	C15	1.371408
N5	C14	1.348948
N5	C15	1.300146
N6	C15	1.341989
N6	C17	1.450349
N6	C18	1.454328
C7	C8	1.526999
C7	H19	1.089413
C7	C9	1.527128
C8	C10	1.526628
C8	H21	1.093128
C8	H20	1.091567
C9	H23	1.090388
C9	C11	1.527339
C9	H22	1.093135
C10	H25	1.095478
C10	C12	1.524745
C10	H24	1.092495
C11	H26	1.095447
C11	C12	1.524925
C11	H27	1.092466
C12	H29	1.095488
C12	H28	1.092845
C16	H31	1.084475
C16	H32	1.086910
C16	H30	1.087947
C17	H33	1.092488
C17	H34	1.085915
C17	H35	1.089081
C18	H38	1.091256
C18	H37	1.085624
C18	H36	1.090317

Solvation input


CPCM Dielectric	-0.03391341Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-838.94929760	Eh
Nuclear Repulsion	1442.98160039	Eh
Electronic Energy	-2281.93089799	Eh
One Electron Energy	-4006.02910773	Eh
Two Electron Energy	1724.09820974	Eh
Potential Energy	-1674.18744437	Eh
Kinetic Energy	835.23814677	Eh
Virial Ratio	2.00444322
Dispersion correction	-0.017694291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43782	-7.07740	-2.63958
y	-5.87575	3.79698	-2.07877
z	-2.05587	1.68062	-0.37525
μ [Debye]			8.59319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-838.9492976	Eh
Final Single Point Energy	-838.9669919
CPCM Dielectric	-0.03391341	Eh
Nuclear Repulsion	1442.98160039	Eh
Dispersion correction	-0.017694291	Eh

Report data

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